2-fluoro-5-nitro-4-pentan-2-yloxybenzenesulfonamide

C11H15FN2O5S — CID 107896255

IUPAC2-fluoro-5-nitro-4-pentan-2-yloxybenzenesulfonamide
SMILESCCCC(C)Oc1cc(F)c(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15FN2O5S/c1-3-4-7(2)19-10-5-8(12)11(20(13,17)18)6-9(10)14(15)16/h5-7H,3-4H2,1-2H3,(H2,13,17,18)
InChIKeySJKPUEYDBYYYHO-UHFFFAOYSA-N
MW306.31 g/mol
LogP1.95
Rot. Bonds6

About 2-fluoro-5-nitro-4-pentan-2-yloxybenzenesulfonamide

2-fluoro-5-nitro-4-pentan-2-yloxybenzenesulfonamide (PubChem CID 107896255) has the molecular formula C11H15FN2O5S and a molecular weight of 306.31 g/mol. Its IUPAC name is 2-fluoro-5-nitro-4-pentan-2-yloxybenzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-5-nitro-4-pentan-2-yloxybenzenesulfonamide
PubChem CID107896255
Molecular FormulaC11H15FN2O5S
Molecular Weight306.31 g/mol
Exact Mass306.07
IUPAC Name2-fluoro-5-nitro-4-pentan-2-yloxybenzenesulfonamide
SMILESCCCC(C)Oc1cc(F)c(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15FN2O5S/c1-3-4-7(2)19-10-5-8(12)11(20(13,17)18)6-9(10)14(15)16/h5-7H,3-4H2,1-2H3,(H2,13,17,18)
InChIKeySJKPUEYDBYYYHO-UHFFFAOYSA-N
XLogP1.95
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4-(2-fluoroethoxy)-5-nitrobenzenesulfonamide
CID 80695092
2-(5-fluoro-2-nitro-4-sulfamoylphenoxy)-N-methylacetamide
CID 82913819
3-methyl-5-nitro-2-pentan-2-yloxybenzenesulfonamide
CID 107896275
2,5-dimethyl-4-pentan-2-yloxybenzenesulfonamide
CID 107896256
2-amino-4-pentan-2-yloxybenzenesulfonamide
CID 102980405
3-tert-butyl-4-pentan-2-yloxybenzenesulfonamide
CID 114013779
2-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]pentane-1-thiol
CID 103484366
4-chloro-2-nitro-1-octan-2-yloxybenzene
CID 67737336
4-nitro-3-[(2S)-octan-2-yl]oxyaniline
CID 140969762
4-(2-ethoxyethoxy)-2-fluoro-5-nitrobenzenesulfonyl chloride
CID 43457148
2-[2-(4-bromo-5-fluoro-2-nitrophenoxy)ethoxy]ethanesulfonamide
CID 103484224
4-fluoro-2-(4-methoxybutan-2-yloxy)-1-nitrobenzene
CID 115687928

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-nitro-4-pentan-2-yloxybenzenesulfonamide?
The IUPAC name of 2-fluoro-5-nitro-4-pentan-2-yloxybenzenesulfonamide (CID 107896255) is 2-fluoro-5-nitro-4-pentan-2-yloxybenzenesulfonamide.
What is the SMILES notation for 2-fluoro-5-nitro-4-pentan-2-yloxybenzenesulfonamide?
The canonical SMILES for 2-fluoro-5-nitro-4-pentan-2-yloxybenzenesulfonamide is CCCC(C)Oc1cc(F)c(S(N)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-5-nitro-4-pentan-2-yloxybenzenesulfonamide?
The InChIKey is SJKPUEYDBYYYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O5S/c1-3-4-7(2)19-10-5-8(12)11(20(13,17)18)6-9(10)14(15)16/h5-7H,3-4H2,1-2H3,(H2,13,17,18).
What are the key properties of 2-fluoro-5-nitro-4-pentan-2-yloxybenzenesulfonamide?
2-fluoro-5-nitro-4-pentan-2-yloxybenzenesulfonamide has a molecular weight of 306.31 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-nitro-4-pentan-2-yloxybenzenesulfonamide is sourced from PubChem (CID 107896255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).